2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid

C13H21FO4 — CID 78045890

IUPAC2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid
SMILESO=C(O)C(F)=CCCCCCOC1CCCCO1
InChIInChI=1S/C13H21FO4/c14-11(13(15)16)7-3-1-2-5-9-17-12-8-4-6-10-18-12/h7,12H,1-6,8-10H2,(H,15,16)
InChIKeyHELMWKWGCJLJHK-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.03
Rot. Bonds8

About 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid

2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid (PubChem CID 78045890) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid
PubChem CID78045890
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid
SMILESO=C(O)C(F)=CCCCCCOC1CCCCO1
InChIInChI=1S/C13H21FO4/c14-11(13(15)16)7-3-1-2-5-9-17-12-8-4-6-10-18-12/h7,12H,1-6,8-10H2,(H,15,16)
InChIKeyHELMWKWGCJLJHK-UHFFFAOYSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid?
The IUPAC name of 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid (CID 78045890) is 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid.
What is the SMILES notation for 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid?
The canonical SMILES for 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid is O=C(O)C(F)=CCCCCCOC1CCCCO1.
What is the InChIKey of 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid?
The InChIKey is HELMWKWGCJLJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4/c14-11(13(15)16)7-3-1-2-5-9-17-12-8-4-6-10-18-12/h7,12H,1-6,8-10H2,(H,15,16).
What are the key properties of 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid?
2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid has a molecular weight of 260.30 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid is sourced from PubChem (CID 78045890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).